Crystallography Open Database

Information card for entry 4035982

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Structure parameters

Formula	C25 H30 N2 O5
Calculated formula	C25 H30 N2 O5
SMILES	CCCCN1C(=O)/C(=C(\C=C\2CCCN2/C=C/C(=O)OC)C(=O)OC)c2cc(C)ccc12
Title of publication	Construction of Unique Eight- or Nine-Membered Polyheterocyclic Systems via Multicomponent Reaction of l-Proline, Alkyl Propiolate, and Isatin.
Authors of publication	Cao, Jun; Yang, Fan; Sun, Jing; Huang, Ying; Yan, Chao-Guo
Journal of publication	The Journal of organic chemistry
Year of publication	2019
Journal volume	84
Journal issue	2
Pages of publication	622 - 635
a	11.852 ± 0.003 Å
b	9.52 ± 0.002 Å
c	21.501 ± 0.006 Å
α	90°
β	104.502 ± 0.008°
γ	90°
Cell volume	2348.7 ± 1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1504
Residual factor for significantly intense reflections	0.0639
Weighted residual factors for significantly intense reflections	0.1535
Weighted residual factors for all reflections included in the refinement	0.1876
Goodness-of-fit parameter for all reflections included in the refinement	1.017
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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